2-(4-methoxyphenyl)-1-methylpyrrolidine-2-carbonitrile

C13H16N2O — CID 12827589

IUPAC2-(4-methoxyphenyl)-1-methylpyrrolidine-2-carbonitrile
SMILESCOc1ccc(C2(C#N)CCCN2C)cc1
InChIInChI=1S/C13H16N2O/c1-15-9-3-8-13(15,10-14)11-4-6-12(16-2)7-5-11/h4-7H,3,8-9H2,1-2H3
InChIKeyUNAHDGVFECZDIV-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.14
Rot. Bonds2

About 2-(4-methoxyphenyl)-1-methylpyrrolidine-2-carbonitrile

2-(4-methoxyphenyl)-1-methylpyrrolidine-2-carbonitrile (PubChem CID 12827589) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-methylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-methylpyrrolidine-2-carbonitrile
PubChem CID12827589
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-(4-methoxyphenyl)-1-methylpyrrolidine-2-carbonitrile
SMILESCOc1ccc(C2(C#N)CCCN2C)cc1
InChIInChI=1S/C13H16N2O/c1-15-9-3-8-13(15,10-14)11-4-6-12(16-2)7-5-11/h4-7H,3,8-9H2,1-2H3
InChIKeyUNAHDGVFECZDIV-UHFFFAOYSA-N
XLogP2.14
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-methylpyrrolidine-2-carbonitrile?
The IUPAC name of 2-(4-methoxyphenyl)-1-methylpyrrolidine-2-carbonitrile (CID 12827589) is 2-(4-methoxyphenyl)-1-methylpyrrolidine-2-carbonitrile.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-methylpyrrolidine-2-carbonitrile?
The canonical SMILES for 2-(4-methoxyphenyl)-1-methylpyrrolidine-2-carbonitrile is COc1ccc(C2(C#N)CCCN2C)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-methylpyrrolidine-2-carbonitrile?
The InChIKey is UNAHDGVFECZDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-15-9-3-8-13(15,10-14)11-4-6-12(16-2)7-5-11/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-1-methylpyrrolidine-2-carbonitrile?
2-(4-methoxyphenyl)-1-methylpyrrolidine-2-carbonitrile has a molecular weight of 216.28 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-methylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 12827589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).